8PBM

Mutant R1789Q of the dihydroorotase domain of human CAD protein bound to the substrate dihydroorotate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	C 2 2 21
Unit cell lengths	81.926, 158.197, 61.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.100 - 1.280
R-factor	0.1294
Rwork	0.128
R-free	0.15140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.126
Phasing software	PHASER (v8.0)
Refinement software	REFMAC (v8.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.100	1.326
High resolution limit [Å]	1.280	1.280
Number of reflections	103657	10261
<I/σ(I)>	17.68	2.42
Completeness [%]	99.9
Redundancy	6.5
CC(1/2)	0.999	0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	100mM Tris-HCl pH7, 2.7 M sodium formate, 2 mM carbamoyl aspartate